[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

C48H28F26O6S5 — CID 165362334

IUPAC[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H28S3.2C6HF13O3S/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-28H;2*(H,20,21,22)/q+2;;/p-2
InChIKeyKIVAZSOOGCFOFV-UHFFFAOYSA-L
MW1355.03 g/mol
LogP16.48
Rot. Bonds18

About [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (PubChem CID 165362334) has the molecular formula C48H28F26O6S5 and a molecular weight of 1355.03 g/mol. Its IUPAC name is [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).

Molecular Properties

Compound Name[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
PubChem CID165362334
Molecular FormulaC48H28F26O6S5
Molecular Weight1355.03 g/mol
Exact Mass1354.01
IUPAC Name[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H28S3.2C6HF13O3S/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-28H;2*(H,20,21,22)/q+2;;/p-2
InChIKeyKIVAZSOOGCFOFV-UHFFFAOYSA-L
XLogP16.48
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.03
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The IUPAC name of [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (CID 165362334) is [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).
What is the SMILES notation for [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The canonical SMILES for [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The InChIKey is KIVAZSOOGCFOFV-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H28S3.2C6HF13O3S/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-28H;2*(H,20,21,22)/q+2;;/p-2.
What are the key properties of [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) has a molecular weight of 1355.03 g/mol, XLogP of 16.48, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is sourced from PubChem (CID 165362334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).